The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to conjugated and aromatic systems is considered. The identification of the atoms involved in the conjugation and their conjugative distances is afforded by a novel and straightforward method. Merging of the two algorithms for charge calculation is accomplished. The method is tested through calculation of several molecules and results are discussed.
|Titolo:||Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them|
SELLO, GUIDO GIOVANNI (Ultimo)
|Parole Chiave:||Algorithm; Atom electronegativities and covalent radii; Computer-Aided Organic Synthesis planning; Conjugated systems; Identification of conjugation; Residual charges calculation|
|Settore Scientifico Disciplinare:||Settore CHIM/06 - Chimica Organica|
|Data di pubblicazione:||1989|
|Digital Object Identifier (DOI):||10.1016/0898-5529(89)90011-0|
|Appare nelle tipologie:||01 - Articolo su periodico|